CID 12381

1,7-heptanediol

Structural Information

Molecular Formula

C₇H₁₆O₂

SMILES

C(CCCO)CCCO

InChI

InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2

InChIKey

SXCBDZAEHILGLM-UHFFFAOYSA-N

Compound name

heptane-1,7-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 40517
Patents: 132.11504 Da
Monoisotopic Mass: 0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	133.12232	130.9
[M+Na]+	155.10426	136.9
[M-H]-	131.10776	128.1
[M+NH4]+	150.14886	151.7
[M+K]+	171.07820	135.5
[M+H-H2O]+	115.11230	126.6
[M+HCOO]-	177.11324	151.8
[M+CH3COO]-	191.12889	168.8
[M+Na-2H]-	153.08971	136.4
[M]+	132.11449	131.7
[M]-	132.11559	131.7

Literature stripe

literature stripe

Patent stripe

patents stripe